Andrew Jewett 63b8e86a4b tried to minimize the differences between my version and the existing version

2025-03-19 13:58:46 -04:00

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formamide.lt

tried to minimize the differences between my version and the existing version

2025-03-19 13:58:46 -04:00

formamide.xyz

add moltemplate tutorial to HowTo section

2023-11-30 16:41:19 -05:00

model.pdb

add moltemplate tutorial to HowTo section

2023-11-30 16:41:19 -05:00

model.psf

add moltemplate tutorial to HowTo section

2023-11-30 16:41:19 -05:00

PolyNIPAM.lt

Fixed the Moltemplate HowTo docs. (I also added a very simple polymer example.) This needed to be done because the file names and @atom types in the old version of this HowTo are no longer accurate. OPLSAA has changed. Now this HowTo is compatible with the latest version of OPLSAA. More importantly, after this update, the HowTo documentation should never need to be updated again because OPLSAA force field files are named according to the OPLSAA version/date. For example, the "oplsaa.lt" file has been renamed to "oplsaa2024.lt". Future OPLSAA updates will go in other files with different names. So the @atom types in this HowTo example should never need to be updated in the future, regardless what happens with OPLSAA.

2025-03-19 13:36:09 -04:00

sample01.lt

Fixed the Moltemplate HowTo docs. (I also added a very simple polymer example.) This needed to be done because the file names and @atom types in the old version of this HowTo are no longer accurate. OPLSAA has changed. Now this HowTo is compatible with the latest version of OPLSAA. More importantly, after this update, the HowTo documentation should never need to be updated again because OPLSAA force field files are named according to the OPLSAA version/date. For example, the "oplsaa.lt" file has been renamed to "oplsaa2024.lt". Future OPLSAA updates will go in other files with different names. So the @atom types in this HowTo example should never need to be updated in the future, regardless what happens with OPLSAA.

2025-03-19 13:36:09 -04:00

solv_01.lt

tried to minimize the differences between my version and the existing version

2025-03-19 13:58:46 -04:00